***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 11:42:11 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 28808 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.487283 0.623265 -0.140069 C 1.694362 -0.764857 -0.218007 N 0.531549 -1.543188 -0.127461 C 0.296402 1.368245 0.023369 C -0.820849 0.461368 0.125782 C -0.692406 -0.928877 0.045466 N -2.179793 0.690137 0.274395 C -2.767613 -0.542833 0.279124 N -1.900101 -1.548172 0.140598 C 0.651606 -2.993460 -0.188192 O 2.807662 -1.252433 -0.359731 O 0.290805 2.597889 0.058428 C -2.812385 1.986927 0.448294 H -3.900326 1.883705 0.280118 H -3.854527 -0.659011 0.386402 H 1.414434 -3.262032 -0.941470 H -0.335976 -3.410154 -0.454358 H 0.969453 -3.409289 0.790616 H -2.383623 2.709405 -0.270100 H -2.633680 2.378034 1.470166 H 2.346681 1.174218 -0.220169 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974 2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692 9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631 10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793 11 O 8.0000 0 15.999 0.549542 4.909299 0.110413 12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153 13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194 15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120 16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612 17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048 18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405645307668 0.00000000 0.00000000 N 2 1 0 1.402188217268 114.98702372 0.00000000 C 1 2 3 1.414179881205 130.59376070 0.43854465 C 4 1 2 1.442624037197 109.22127219 0.51201849 C 3 2 1 1.380343288488 119.76103944 359.06966998 N 5 4 1 1.386055509085 131.54169842 180.99716362 C 7 5 4 1.365931819946 105.86150832 178.46037439 N 8 7 5 1.335092891053 113.56098772 359.75646973 C 3 2 1 1.456499506211 118.79391314 180.47233314 O 2 1 3 1.223622874072 122.27346064 179.71810871 O 4 1 2 1.230156423641 122.25570050 180.76297936 C 7 5 4 1.453298938541 125.93530409 355.96746282 H 13 7 5 1.105691443279 109.07409317 165.60434288 H 8 7 5 1.098356927580 121.44477160 179.89122105 H 10 3 2 1.105199177548 109.10387034 320.51860269 H 10 3 2 1.104443948743 108.18084907 199.44522604 H 10 3 2 1.109957464732 111.09206774 79.72047257 H 13 7 5 1.105396423173 109.67003473 44.94455659 H 13 7 5 1.108657993638 110.78807099 286.04911461 H 1 2 3 1.023977607476 113.78874189 180.74118713 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656284672924 0.00000000 0.00000000 N 2 1 0 2.649751718848 114.98702372 0.00000000 C 1 2 3 2.672412679579 130.59376070 0.43854465 C 4 1 2 2.726164344514 109.22127219 0.51201849 C 3 2 1 2.608470786039 119.76103944 359.06966998 N 5 4 1 2.619265318584 131.54169842 180.99716362 C 7 5 4 2.581237057307 105.86150832 178.46037439 N 8 7 5 2.522959927436 113.56098772 359.75646973 C 3 2 1 2.752385180931 118.79391314 180.47233314 O 2 1 3 2.312312123198 122.27346064 179.71810871 O 4 1 2 2.324658742566 122.25570050 180.76297936 C 7 5 4 2.746336984561 125.93530409 355.96746282 H 13 7 5 2.089454016418 109.07409317 165.60434288 H 8 7 5 2.075593790422 121.44477160 179.89122105 H 10 3 2 2.088523769000 109.10387034 320.51860269 H 10 3 2 2.087096593392 108.18084907 199.44522604 H 10 3 2 2.097515628645 111.09206774 79.72047257 H 13 7 5 2.088896509213 109.67003473 44.94455659 H 13 7 5 2.095059984159 110.78807099 286.04911461 H 1 2 3 1.935037245398 113.78874189 180.74118713 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 21 Number of basis functions ... 1200 Number of shells ... 348 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 5388 # of shells in Aux-J ... 1212 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5388 # of shells in Aux-JK ... 1212 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5388 # of shells in Aux-C ... 1212 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 60726 Shell pairs after pre-screening ... 44949 Total number of primitive shell pairs ... 153302 Primitive shell pairs kept ... 81316 la=0 lb=0: 3931 shell pairs la=1 lb=0: 10145 shell pairs la=1 lb=1: 6516 shell pairs la=2 lb=0: 5164 shell pairs la=2 lb=1: 6588 shell pairs la=2 lb=2: 1714 shell pairs la=3 lb=0: 2503 shell pairs la=3 lb=1: 3135 shell pairs la=3 lb=2: 1613 shell pairs la=3 lb=3: 400 shell pairs la=4 lb=0: 988 shell pairs la=4 lb=1: 1233 shell pairs la=4 lb=2: 641 shell pairs la=4 lb=3: 308 shell pairs la=4 lb=4: 70 shell pairs Checking whether 4 symmetric matrices of dimension 1200 fit in memory :Max Core in MB = 4096.00 MB in use = 65.22 MB left = 4030.78 MB needed = 21.99 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.916e-06 Time for diagonalization ... 0.458 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.226 sec Total time needed ... 0.687 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 108723 Total number of batches ... 1709 Average number of points per batch ... 63 Average number of grid points per atom ... 5177 Grids setup in 1.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 15.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 450.7 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 5388 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 1200 Nuclear Repulsion ENuc .... 805.8630257120 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 4.9 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.1 sec) promolecular density results # of electrons = 93.996683277 EX = -80.672310991 EC = -3.190866413 EX+EC = -83.863177404 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.6 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 10.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 266.1 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -641.1195496879561233 0.00e+00 4.18e-04 5.02e-02 3.01e-01 0.700 80.0 2 -641.2915847198059964 -1.72e-01 2.78e-04 3.86e-02 8.55e-02 0.700 71.9 ***Turning on AO-DIIS*** 3 -641.3391750601383592 -4.76e-02 1.78e-04 2.07e-02 3.47e-02 0.700 71.9 4 -641.3752941955401639 -3.61e-02 4.06e-04 5.14e-02 2.07e-02 0.000 69.9 5 -641.4583825773470380 -8.31e-02 5.97e-05 4.78e-03 8.25e-03 0.000 70.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -641.4591747444394514 -7.92e-04 3.03e-05 2.83e-03 3.22e-03 67.1 *** Restarting incremental Fock matrix formation *** 7 -641.4592458222898586 -7.11e-05 2.78e-05 2.36e-03 4.39e-04 77.3 8 -641.4591871088637163 5.87e-05 8.31e-06 8.11e-04 1.88e-03 60.6 9 -641.4592618337342174 -7.47e-05 5.65e-06 4.63e-04 2.45e-04 58.1 10 -641.4592545507553041 7.28e-06 2.75e-06 3.08e-04 5.73e-04 59.8 11 -641.4592635235153466 -8.97e-06 1.41e-06 9.41e-05 4.73e-05 57.9 12 -641.4592632728295030 2.51e-07 7.18e-07 6.62e-05 1.09e-04 55.5 13 -641.4592636298884827 -3.57e-07 5.17e-07 3.60e-05 1.59e-05 54.9 14 -641.4592634121263472 2.18e-07 2.70e-07 2.43e-05 3.32e-05 52.2 15 -641.4592637040418595 -2.92e-07 3.70e-07 5.95e-05 2.83e-06 50.0 16 -641.4592639566599246 -2.53e-07 2.31e-07 2.49e-05 7.46e-06 49.2 17 -641.4592637113782985 2.45e-07 4.53e-07 4.91e-05 2.64e-06 48.7 18 -641.4592634633086163 2.48e-07 2.24e-07 2.18e-05 3.56e-06 49.6 19 -641.4592638023711970 -3.39e-07 5.17e-07 6.54e-05 3.17e-07 47.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -641.45926389848205 Eh -17454.99397 eV Components: Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV Electronic Energy : -1447.32228961049987 Eh -39383.64173 eV One Electron Energy: -2470.68795486397676 Eh -67230.83720 eV Two Electron Energy: 1023.36566525347678 Eh 27847.19548 eV Virial components: Potential Energy : -1280.12939092371289 Eh -34834.09166 eV Kinetic Energy : 638.67012702523084 Eh 17379.09769 eV Virial Ratio : 2.00436710087920 DFT components: N(Alpha) : 47.000067460131 electrons N(Beta) : 47.000067460131 electrons N(Total) : 94.000134920262 electrons E(X) : -82.821362176329 Eh E(C) : -3.200204752331 Eh E(XC) : -86.021566928659 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3906e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5419e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1666e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2238e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.1748e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1335e-07 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.865146 -513.3467 1 2.0000 -18.862230 -513.2674 2 2.0000 -14.190682 -386.1481 3 2.0000 -14.169337 -385.5673 4 2.0000 -14.156849 -385.2274 5 2.0000 -14.113969 -384.0606 6 2.0000 -10.129151 -275.6282 7 2.0000 -10.109141 -275.0837 8 2.0000 -10.074892 -274.1517 9 2.0000 -10.074184 -274.1325 10 2.0000 -10.057176 -273.6697 11 2.0000 -10.038435 -273.1597 12 2.0000 -10.035573 -273.0818 13 2.0000 -1.004531 -27.3347 14 2.0000 -0.981568 -26.7098 15 2.0000 -0.971524 -26.4365 16 2.0000 -0.912328 -24.8257 17 2.0000 -0.868895 -23.6438 18 2.0000 -0.847251 -23.0549 19 2.0000 -0.735234 -20.0067 20 2.0000 -0.689074 -18.7506 21 2.0000 -0.674223 -18.3465 22 2.0000 -0.627456 -17.0739 23 2.0000 -0.607812 -16.5394 24 2.0000 -0.555949 -15.1281 25 2.0000 -0.535277 -14.5656 26 2.0000 -0.515874 -14.0376 27 2.0000 -0.465711 -12.6726 28 2.0000 -0.463990 -12.6258 29 2.0000 -0.455832 -12.4038 30 2.0000 -0.438356 -11.9283 31 2.0000 -0.420460 -11.4413 32 2.0000 -0.415611 -11.3094 33 2.0000 -0.396312 -10.7842 34 2.0000 -0.396199 -10.7811 35 2.0000 -0.391007 -10.6398 36 2.0000 -0.382326 -10.4036 37 2.0000 -0.381516 -10.3816 38 2.0000 -0.364994 -9.9320 39 2.0000 -0.354145 -9.6368 40 2.0000 -0.297902 -8.1063 41 2.0000 -0.273498 -7.4423 42 2.0000 -0.261536 -7.1167 43 2.0000 -0.255885 -6.9630 44 2.0000 -0.254901 -6.9362 45 2.0000 -0.229788 -6.2528 46 2.0000 -0.203699 -5.5429 47 0.0000 -0.072405 -1.9702 48 0.0000 -0.022528 -0.6130 49 0.0000 -0.016327 -0.4443 50 0.0000 -0.014545 -0.3958 51 0.0000 -0.000217 -0.0059 52 0.0000 0.009747 0.2652 53 0.0000 0.016310 0.4438 54 0.0000 0.027017 0.7352 55 0.0000 0.030910 0.8411 56 0.0000 0.040626 1.1055 57 0.0000 0.044965 1.2236 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.368168 1 C : 0.607192 2 N : -0.292852 3 C : 0.485710 4 C : -0.055472 5 C : 0.347996 6 N : -0.156573 7 C : 0.147631 8 N : -0.415915 9 C : -0.223546 10 O : -0.473595 11 O : -0.479727 12 C : -0.214535 13 H : 0.100737 14 H : 0.126091 15 H : 0.128782 16 H : 0.111646 17 H : 0.125165 18 H : 0.139842 19 H : 0.141436 20 H : 0.218154 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.511348 s : 3.511348 pz : 1.556850 p : 3.770608 px : 1.143089 py : 1.070668 dz2 : 0.007179 d : 0.079513 dxz : 0.009757 dyz : 0.013732 dx2y2 : 0.014337 dxy : 0.034508 f0 : 0.001088 f : 0.006163 f+1 : 0.000885 f-1 : 0.000941 f+2 : 0.000560 f-2 : 0.000456 f+3 : 0.001152 f-3 : 0.001081 g0 : 0.000020 g : 0.000536 g+1 : 0.000019 g-1 : 0.000033 g+2 : 0.000037 g-2 : 0.000040 g+3 : 0.000009 g-3 : 0.000073 g+4 : 0.000153 g-4 : 0.000152 1 C s : 3.020137 s : 3.020137 pz : 0.823635 p : 2.170533 px : 0.690055 py : 0.656842 dz2 : 0.012466 d : 0.185662 dxz : 0.057211 dyz : 0.037249 dx2y2 : 0.039539 dxy : 0.039198 f0 : 0.002147 f : 0.014977 f+1 : 0.000925 f-1 : 0.000534 f+2 : 0.002337 f-2 : 0.002291 f+3 : 0.005181 f-3 : 0.001563 g0 : 0.000056 g : 0.001498 g+1 : 0.000173 g-1 : 0.000112 g+2 : 0.000095 g-2 : 0.000095 g+3 : 0.000040 g-3 : 0.000196 g+4 : 0.000398 g-4 : 0.000333 2 N s : 3.545320 s : 3.545320 pz : 1.518876 p : 3.621279 px : 1.022300 py : 1.080104 dz2 : 0.007924 d : 0.117370 dxz : 0.020675 dyz : 0.022760 dx2y2 : 0.037501 dxy : 0.028510 f0 : 0.001313 f : 0.008242 f+1 : 0.000974 f-1 : 0.000831 f+2 : 0.000708 f-2 : 0.000717 f+3 : 0.002057 f-3 : 0.001643 g0 : 0.000029 g : 0.000641 g+1 : 0.000042 g-1 : 0.000041 g+2 : 0.000038 g-2 : 0.000051 g+3 : 0.000010 g-3 : 0.000093 g+4 : 0.000164 g-4 : 0.000173 3 C s : 3.080490 s : 3.080490 pz : 0.805611 p : 2.253419 px : 0.742148 py : 0.705660 dz2 : 0.011064 d : 0.165852 dxz : 0.024268 dyz : 0.054267 dx2y2 : 0.037193 dxy : 0.039060 f0 : 0.001877 f : 0.013189 f+1 : 0.000680 f-1 : 0.000830 f+2 : 0.002080 f-2 : 0.001629 f+3 : 0.004440 f-3 : 0.001653 g0 : 0.000041 g : 0.001339 g+1 : 0.000059 g-1 : 0.000184 g+2 : 0.000073 g-2 : 0.000089 g+3 : 0.000014 g-3 : 0.000195 g+4 : 0.000301 g-4 : 0.000382 4 C s : 3.345673 s : 3.345673 pz : 1.109661 p : 2.629075 px : 0.681776 py : 0.837639 dz2 : 0.006365 d : 0.066348 dxz : 0.038136 dyz : 0.021177 dx2y2 : -0.006841 dxy : 0.007512 f0 : 0.002276 f : 0.013558 f+1 : 0.001215 f-1 : 0.000971 f+2 : 0.002059 f-2 : 0.000775 f+3 : 0.002954 f-3 : 0.003309 g0 : 0.000036 g : 0.000818 g+1 : 0.000081 g-1 : 0.000050 g+2 : 0.000063 g-2 : 0.000039 g+3 : 0.000062 g-3 : 0.000091 g+4 : 0.000192 g-4 : 0.000204 5 C s : 3.137095 s : 3.137095 pz : 0.939495 p : 2.391473 px : 0.713062 py : 0.738916 dz2 : 0.005255 d : 0.107634 dxz : 0.044355 dyz : 0.029870 dx2y2 : -0.009355 dxy : 0.037509 f0 : 0.002335 f : 0.014783 f+1 : 0.000996 f-1 : 0.000851 f+2 : 0.002047 f-2 : 0.001523 f+3 : 0.005499 f-3 : 0.001531 g0 : 0.000043 g : 0.001020 g+1 : 0.000117 g-1 : 0.000074 g+2 : 0.000072 g-2 : 0.000054 g+3 : 0.000018 g-3 : 0.000152 g+4 : 0.000271 g-4 : 0.000219 6 N s : 3.488565 s : 3.488565 pz : 1.427706 p : 3.546033 px : 1.069416 py : 1.048910 dz2 : 0.006793 d : 0.111655 dxz : 0.028235 dyz : 0.022705 dx2y2 : 0.030193 dxy : 0.023730 f0 : 0.001326 f : 0.009625 f+1 : 0.000999 f-1 : 0.001073 f+2 : 0.001122 f-2 : 0.000711 f+3 : 0.001851 f-3 : 0.002542 g0 : 0.000035 g : 0.000696 g+1 : 0.000050 g-1 : 0.000055 g+2 : 0.000053 g-2 : 0.000043 g+3 : 0.000093 g-3 : 0.000015 g+4 : 0.000168 g-4 : 0.000184 7 C s : 3.123367 s : 3.123367 pz : 0.938386 p : 2.589180 px : 0.945115 py : 0.705678 dz2 : 0.004589 d : 0.127927 dxz : 0.013516 dyz : 0.040076 dx2y2 : 0.056633 dxy : 0.013113 f0 : 0.001829 f : 0.011014 f+1 : 0.001149 f-1 : 0.000268 f+2 : 0.000603 f-2 : 0.002307 f+3 : 0.001423 f-3 : 0.003436 g0 : 0.000029 g : 0.000880 g+1 : 0.000052 g-1 : 0.000111 g+2 : 0.000055 g-2 : 0.000064 g+3 : 0.000103 g-3 : 0.000030 g+4 : 0.000216 g-4 : 0.000220 8 N s : 3.638258 s : 3.638258 pz : 1.219778 p : 3.695488 px : 1.035527 py : 1.440182 dz2 : 0.008651 d : 0.073597 dxz : 0.015540 dyz : 0.013870 dx2y2 : 0.012551 dxy : 0.022984 f0 : 0.001019 f : 0.008001 f+1 : 0.000963 f-1 : 0.000681 f+2 : 0.000311 f-2 : 0.001253 f+3 : 0.001848 f-3 : 0.001927 g0 : 0.000038 g : 0.000572 g+1 : 0.000041 g-1 : 0.000055 g+2 : 0.000020 g-2 : 0.000066 g+3 : 0.000036 g-3 : 0.000054 g+4 : 0.000128 g-4 : 0.000133 9 C s : 3.239160 s : 3.239160 pz : 1.056786 p : 2.881364 px : 1.044411 py : 0.780167 dz2 : 0.015831 d : 0.096406 dxz : 0.016106 dyz : 0.028212 dx2y2 : 0.022043 dxy : 0.014214 f0 : 0.000892 f : 0.006134 f+1 : 0.000289 f-1 : 0.000827 f+2 : 0.001529 f-2 : 0.000487 f+3 : 0.001347 f-3 : 0.000763 g0 : 0.000043 g : 0.000482 g+1 : 0.000043 g-1 : 0.000073 g+2 : 0.000068 g-2 : 0.000032 g+3 : 0.000014 g-3 : 0.000058 g+4 : 0.000063 g-4 : 0.000088 10 O s : 3.774696 s : 3.774696 pz : 1.479337 p : 4.650493 px : 1.446532 py : 1.724624 dz2 : 0.005261 d : 0.043637 dxz : 0.012484 dyz : 0.002836 dx2y2 : 0.011356 dxy : 0.011700 f0 : 0.000430 f : 0.004392 f+1 : 0.000674 f-1 : 0.000174 f+2 : 0.000408 f-2 : 0.000460 f+3 : 0.000931 f-3 : 0.001315 g0 : 0.000028 g : 0.000376 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000032 g-2 : 0.000035 g+3 : 0.000010 g-3 : 0.000047 g+4 : 0.000061 g-4 : 0.000098 11 O s : 3.784564 s : 3.784564 pz : 1.462148 p : 4.647255 px : 1.802920 py : 1.382187 dz2 : 0.005383 d : 0.043380 dxz : 0.000420 dyz : 0.014280 dx2y2 : 0.014973 dxy : 0.008325 f0 : 0.000407 f : 0.004170 f+1 : 0.000053 f-1 : 0.000769 f+2 : 0.000745 f-2 : 0.000027 f+3 : 0.000820 f-3 : 0.001349 g0 : 0.000025 g : 0.000358 g+1 : 0.000000 g-1 : 0.000062 g+2 : 0.000056 g-2 : 0.000009 g+3 : 0.000001 g-3 : 0.000047 g+4 : 0.000097 g-4 : 0.000059 12 C s : 3.240636 s : 3.240636 pz : 1.065989 p : 2.876249 px : 0.978386 py : 0.831874 dz2 : 0.017645 d : 0.091448 dxz : 0.008278 dyz : 0.029194 dx2y2 : 0.021716 dxy : 0.014614 f0 : 0.000794 f : 0.005736 f+1 : 0.000557 f-1 : 0.000625 f+2 : 0.000651 f-2 : 0.001219 f+3 : 0.000655 f-3 : 0.001235 g0 : 0.000053 g : 0.000466 g+1 : 0.000033 g-1 : 0.000082 g+2 : 0.000041 g-2 : 0.000046 g+3 : 0.000054 g-3 : 0.000007 g+4 : 0.000084 g-4 : 0.000066 13 H s : 0.855029 s : 0.855029 pz : 0.015305 p : 0.039023 px : 0.013763 py : 0.009955 dz2 : 0.000604 d : 0.005120 dxz : 0.001640 dyz : 0.000149 dx2y2 : 0.001173 dxy : 0.001554 f0 : 0.000005 f : 0.000091 f+1 : 0.000026 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000048 f-3 : 0.000004 14 H s : 0.828417 s : 0.828417 pz : 0.016279 p : 0.041064 px : 0.017908 py : 0.006877 dz2 : 0.000586 d : 0.004350 dxz : 0.001151 dyz : 0.000065 dx2y2 : 0.001322 dxy : 0.001227 f0 : 0.000001 f : 0.000078 f+1 : 0.000030 f-1 : 0.000001 f+2 : -0.000001 f-2 : 0.000000 f+3 : 0.000047 f-3 : -0.000001 15 H s : 0.825059 s : 0.825059 pz : 0.013441 p : 0.040883 px : 0.017031 py : 0.010410 dz2 : 0.001455 d : 0.005184 dxz : 0.001110 dyz : 0.000684 dx2y2 : 0.000930 dxy : 0.001006 f0 : 0.000007 f : 0.000092 f+1 : 0.000026 f-1 : 0.000004 f+2 : 0.000027 f-2 : 0.000018 f+3 : 0.000004 f-3 : 0.000006 16 H s : 0.840579 s : 0.840579 pz : 0.014649 p : 0.042290 px : 0.016396 py : 0.011245 dz2 : 0.000665 d : 0.005391 dxz : 0.001537 dyz : 0.000280 dx2y2 : 0.001347 dxy : 0.001562 f0 : 0.000009 f : 0.000093 f+1 : 0.000015 f-1 : 0.000003 f+2 : 0.000009 f-2 : 0.000009 f+3 : 0.000007 f-3 : 0.000041 17 H s : 0.832036 s : 0.832036 pz : 0.012947 p : 0.037869 px : 0.015417 py : 0.009505 dz2 : 0.001402 d : 0.004841 dxz : 0.001409 dyz : 0.001122 dx2y2 : 0.000601 dxy : 0.000307 f0 : 0.000013 f : 0.000088 f+1 : 0.000022 f-1 : 0.000037 f+2 : 0.000003 f-2 : 0.000012 f+3 : 0.000001 f-3 : 0.000001 18 H s : 0.816227 s : 0.816227 pz : 0.012714 p : 0.038785 px : 0.014662 py : 0.011408 dz2 : 0.001395 d : 0.005054 dxz : 0.000631 dyz : 0.001011 dx2y2 : 0.001204 dxy : 0.000812 f0 : 0.000010 f : 0.000092 f+1 : 0.000005 f-1 : 0.000017 f+2 : 0.000011 f-2 : 0.000035 f+3 : 0.000011 f-3 : 0.000002 19 H s : 0.817706 s : 0.817706 pz : 0.013519 p : 0.035993 px : 0.013673 py : 0.008801 dz2 : 0.001465 d : 0.004776 dxz : 0.001329 dyz : 0.001334 dx2y2 : 0.000362 dxy : 0.000286 f0 : 0.000027 f : 0.000089 f+1 : 0.000009 f-1 : 0.000044 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.714134 s : 0.714134 pz : 0.025360 p : 0.061045 px : 0.020851 py : 0.014834 dz2 : 0.000465 d : 0.006501 dxz : 0.001929 dyz : 0.000870 dx2y2 : 0.001825 dxy : 0.001413 f0 : 0.000011 f : 0.000167 f+1 : 0.000039 f-1 : 0.000016 f+2 : 0.000003 f-2 : 0.000014 f+3 : 0.000006 f-3 : 0.000077 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.441853 1 C : -0.574241 2 N : 0.219696 3 C : -0.512085 4 C : -0.122942 5 C : -0.280156 6 N : 0.216989 7 C : -0.083592 8 N : 0.229287 9 C : 0.225797 10 O : 0.243926 11 O : 0.228189 12 C : 0.237478 13 H : -0.047565 14 H : -0.060481 15 H : -0.049157 16 H : -0.053050 17 H : -0.044578 18 H : -0.042264 19 H : -0.041228 20 H : -0.131876 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.687639 s : 2.687639 pz : 1.213215 p : 3.422952 px : 1.107899 py : 1.101837 dz2 : 0.044580 d : 0.409342 dxz : 0.035482 dyz : 0.058867 dx2y2 : 0.124877 dxy : 0.145536 f0 : 0.002967 f : 0.035806 f+1 : 0.003174 f-1 : 0.003427 f+2 : 0.004126 f-2 : 0.003179 f+3 : 0.011480 f-3 : 0.007452 g0 : 0.000131 g : 0.002408 g+1 : 0.000177 g-1 : 0.000281 g+2 : 0.000275 g-2 : 0.000377 g+3 : 0.000096 g-3 : 0.000217 g+4 : 0.000403 g-4 : 0.000450 1 C s : 2.530826 s : 2.530826 pz : 0.741120 p : 2.603925 px : 0.976684 py : 0.886122 dz2 : 0.100760 d : 1.232489 dxz : 0.219096 dyz : 0.160596 dx2y2 : 0.379362 dxy : 0.372676 f0 : 0.009822 f : 0.192274 f+1 : 0.015047 f-1 : 0.010131 f+2 : 0.025428 f-2 : 0.026499 f+3 : 0.066907 f-3 : 0.038440 g0 : 0.000806 g : 0.014727 g+1 : 0.002403 g-1 : 0.001324 g+2 : 0.001635 g-2 : 0.001664 g+3 : 0.000349 g-3 : 0.001005 g+4 : 0.003141 g-4 : 0.002400 2 N s : 2.699907 s : 2.699907 pz : 1.236845 p : 3.456900 px : 1.127160 py : 1.092895 dz2 : 0.047710 d : 0.570776 dxz : 0.083954 dyz : 0.088541 dx2y2 : 0.161707 dxy : 0.188865 f0 : 0.004722 f : 0.049769 f+1 : 0.003852 f-1 : 0.003146 f+2 : 0.006069 f-2 : 0.006477 f+3 : 0.018108 f-3 : 0.007397 g0 : 0.000128 g : 0.002951 g+1 : 0.000357 g-1 : 0.000333 g+2 : 0.000296 g-2 : 0.000342 g+3 : 0.000083 g-3 : 0.000328 g+4 : 0.000526 g-4 : 0.000558 3 C s : 2.548420 s : 2.548420 pz : 0.726913 p : 2.632578 px : 0.893256 py : 1.012409 dz2 : 0.089114 d : 1.154118 dxz : 0.117706 dyz : 0.231298 dx2y2 : 0.292532 dxy : 0.423468 f0 : 0.008980 f : 0.163777 f+1 : 0.006878 f-1 : 0.015518 f+2 : 0.025040 f-2 : 0.016084 f+3 : 0.059792 f-3 : 0.031484 g0 : 0.000578 g : 0.013192 g+1 : 0.000613 g-1 : 0.002607 g+2 : 0.001316 g-2 : 0.001516 g+3 : 0.000117 g-3 : 0.001019 g+4 : 0.002243 g-4 : 0.003183 4 C s : 2.522032 s : 2.522032 pz : 0.887060 p : 2.754333 px : 0.892298 py : 0.974975 dz2 : 0.074176 d : 0.737423 dxz : 0.128794 dyz : 0.088336 dx2y2 : 0.235632 dxy : 0.210485 f0 : 0.007088 f : 0.103157 f+1 : 0.009393 f-1 : 0.005820 f+2 : 0.020562 f-2 : 0.006187 f+3 : 0.029979 f-3 : 0.024128 g0 : 0.000311 g : 0.005998 g+1 : 0.000838 g-1 : 0.000433 g+2 : 0.000781 g-2 : 0.000474 g+3 : 0.000465 g-3 : 0.000277 g+4 : 0.001079 g-4 : 0.001341 5 C s : 2.514611 s : 2.514611 pz : 0.789507 p : 2.667672 px : 0.914780 py : 0.963386 dz2 : 0.085865 d : 0.954475 dxz : 0.175678 dyz : 0.131749 dx2y2 : 0.270421 dxy : 0.290761 f0 : 0.007645 f : 0.135271 f+1 : 0.011644 f-1 : 0.007039 f+2 : 0.019637 f-2 : 0.017598 f+3 : 0.047435 f-3 : 0.024273 g0 : 0.000431 g : 0.008127 g+1 : 0.001265 g-1 : 0.000740 g+2 : 0.000882 g-2 : 0.000898 g+3 : 0.000190 g-3 : 0.000571 g+4 : 0.001770 g-4 : 0.001380 6 N s : 2.693870 s : 2.693870 pz : 1.168214 p : 3.400277 px : 1.114393 py : 1.117669 dz2 : 0.050318 d : 0.628172 dxz : 0.109017 dyz : 0.099119 dx2y2 : 0.186017 dxy : 0.183702 f0 : 0.003722 f : 0.057379 f+1 : 0.003414 f-1 : 0.004125 f+2 : 0.009948 f-2 : 0.006572 f+3 : 0.008132 f-3 : 0.021465 g0 : 0.000144 g : 0.003313 g+1 : 0.000439 g-1 : 0.000397 g+2 : 0.000381 g-2 : 0.000322 g+3 : 0.000198 g-3 : 0.000159 g+4 : 0.000799 g-4 : 0.000474 7 C s : 2.542475 s : 2.542475 pz : 0.778622 p : 2.647716 px : 0.967260 py : 0.901833 dz2 : 0.067299 d : 0.768944 dxz : 0.047830 dyz : 0.159070 dx2y2 : 0.297687 dxy : 0.197058 f0 : 0.006138 f : 0.117136 f+1 : 0.007564 f-1 : 0.009110 f+2 : 0.005867 f-2 : 0.023916 f+3 : 0.030075 f-3 : 0.034466 g0 : 0.000350 g : 0.007322 g+1 : 0.000420 g-1 : 0.001346 g+2 : 0.000829 g-2 : 0.001002 g+3 : 0.000406 g-3 : 0.000169 g+4 : 0.001303 g-4 : 0.001496 8 N s : 2.871978 s : 2.871978 pz : 1.048388 p : 3.483287 px : 1.098199 py : 1.336700 dz2 : 0.035913 d : 0.365952 dxz : 0.080436 dyz : 0.027350 dx2y2 : 0.102197 dxy : 0.120056 f0 : 0.002757 f : 0.046849 f+1 : 0.003305 f-1 : 0.002676 f+2 : 0.002102 f-2 : 0.009792 f+3 : 0.014144 f-3 : 0.012072 g0 : 0.000138 g : 0.002647 g+1 : 0.000396 g-1 : 0.000143 g+2 : 0.000165 g-2 : 0.000299 g+3 : 0.000197 g-3 : 0.000162 g+4 : 0.000578 g-4 : 0.000567 9 C s : 2.488286 s : 2.488286 pz : 0.967680 p : 2.725758 px : 0.978138 py : 0.779940 dz2 : 0.074674 d : 0.488630 dxz : 0.066803 dyz : 0.127968 dx2y2 : 0.122235 dxy : 0.096949 f0 : 0.008271 f : 0.068999 f+1 : 0.005108 f-1 : 0.010893 f+2 : 0.013059 f-2 : 0.005498 f+3 : 0.011482 f-3 : 0.014688 g0 : 0.000138 g : 0.002530 g+1 : 0.000042 g-1 : 0.000516 g+2 : 0.000262 g-2 : 0.000191 g+3 : 0.000045 g-3 : 0.000403 g+4 : 0.000387 g-4 : 0.000546 10 O s : 3.236720 s : 3.236720 pz : 1.343497 p : 4.350593 px : 1.476641 py : 1.530454 dz2 : 0.016508 d : 0.147929 dxz : 0.032069 dyz : 0.007647 dx2y2 : 0.045639 dxy : 0.046066 f0 : 0.001724 f : 0.018959 f+1 : 0.002437 f-1 : 0.000728 f+2 : 0.001691 f-2 : 0.001867 f+3 : 0.005686 f-3 : 0.004826 g0 : 0.000108 g : 0.001874 g+1 : 0.000222 g-1 : 0.000048 g+2 : 0.000137 g-2 : 0.000150 g+3 : 0.000070 g-3 : 0.000214 g+4 : 0.000509 g-4 : 0.000415 11 O s : 3.246122 s : 3.246122 pz : 1.328006 p : 4.358213 px : 1.561444 py : 1.468764 dz2 : 0.016051 d : 0.147228 dxz : 0.000666 dyz : 0.035193 dx2y2 : 0.045607 dxy : 0.049710 f0 : 0.001637 f : 0.018454 f+1 : 0.000402 f-1 : 0.002649 f+2 : 0.002803 f-2 : 0.000108 f+3 : 0.006238 f-3 : 0.004617 g0 : 0.000092 g : 0.001793 g+1 : 0.000003 g-1 : 0.000250 g+2 : 0.000204 g-2 : 0.000079 g+3 : 0.000016 g-3 : 0.000200 g+4 : 0.000393 g-4 : 0.000559 12 C s : 2.490058 s : 2.490058 pz : 0.967758 p : 2.724148 px : 0.932517 py : 0.823873 dz2 : 0.090071 d : 0.477995 dxz : 0.030247 dyz : 0.140623 dx2y2 : 0.127749 dxy : 0.089305 f0 : 0.008200 f : 0.067821 f+1 : 0.006457 f-1 : 0.009265 f+2 : 0.006652 f-2 : 0.011970 f+3 : 0.014665 f-3 : 0.010613 g0 : 0.000149 g : 0.002500 g+1 : 0.000136 g-1 : 0.000374 g+2 : 0.000211 g-2 : 0.000271 g+3 : 0.000400 g-3 : 0.000060 g+4 : 0.000520 g-4 : 0.000378 13 H s : 0.756510 s : 0.756510 pz : 0.066929 p : 0.226832 px : 0.110628 py : 0.049275 dz2 : 0.006434 d : 0.062589 dxz : 0.021750 dyz : 0.000861 dx2y2 : 0.014542 dxy : 0.019003 f0 : 0.000184 f : 0.001635 f+1 : 0.000280 f-1 : 0.000030 f+2 : 0.000328 f-2 : 0.000047 f+3 : 0.000320 f-3 : 0.000446 14 H s : 0.782093 s : 0.782093 pz : 0.065449 p : 0.216598 px : 0.112982 py : 0.038167 dz2 : 0.005706 d : 0.060119 dxz : 0.019630 dyz : 0.000588 dx2y2 : 0.017010 dxy : 0.017185 f0 : 0.000202 f : 0.001671 f+1 : 0.000222 f-1 : 0.000028 f+2 : 0.000350 f-2 : 0.000042 f+3 : 0.000396 f-3 : 0.000431 15 H s : 0.749528 s : 0.749528 pz : 0.089913 p : 0.234775 px : 0.093752 py : 0.051111 dz2 : 0.018919 d : 0.063211 dxz : 0.014369 dyz : 0.008740 dx2y2 : 0.011253 dxy : 0.009930 f0 : 0.000286 f : 0.001642 f+1 : 0.000410 f-1 : 0.000077 f+2 : 0.000289 f-2 : 0.000299 f+3 : 0.000180 f-3 : 0.000101 16 H s : 0.748634 s : 0.748634 pz : 0.069242 p : 0.239413 px : 0.114221 py : 0.055950 dz2 : 0.007507 d : 0.063355 dxz : 0.019290 dyz : 0.003461 dx2y2 : 0.017096 dxy : 0.016001 f0 : 0.000164 f : 0.001648 f+1 : 0.000289 f-1 : 0.000059 f+2 : 0.000233 f-2 : 0.000185 f+3 : 0.000412 f-3 : 0.000305 17 H s : 0.756681 s : 0.756681 pz : 0.104812 p : 0.224552 px : 0.067511 py : 0.052229 dz2 : 0.019657 d : 0.061744 dxz : 0.018392 dyz : 0.014217 dx2y2 : 0.005682 dxy : 0.003796 f0 : 0.000425 f : 0.001602 f+1 : 0.000339 f-1 : 0.000320 f+2 : 0.000267 f-2 : 0.000193 f+3 : 0.000032 f-3 : 0.000025 18 H s : 0.745985 s : 0.745985 pz : 0.087329 p : 0.231755 px : 0.072380 py : 0.072047 dz2 : 0.018171 d : 0.062888 dxz : 0.008865 dyz : 0.013289 dx2y2 : 0.011821 dxy : 0.010742 f0 : 0.000265 f : 0.001637 f+1 : 0.000117 f-1 : 0.000348 f+2 : 0.000293 f-2 : 0.000284 f+3 : 0.000119 f-3 : 0.000209 19 H s : 0.752703 s : 0.752703 pz : 0.109180 p : 0.224908 px : 0.059607 py : 0.056121 dz2 : 0.021010 d : 0.062007 dxz : 0.017341 dyz : 0.017001 dx2y2 : 0.003454 dxy : 0.003202 f0 : 0.000519 f : 0.001610 f+1 : 0.000307 f-1 : 0.000410 f+2 : 0.000182 f-2 : 0.000164 f+3 : 0.000007 f-3 : 0.000022 20 H s : 0.673328 s : 0.673328 pz : 0.102896 p : 0.332427 px : 0.137234 py : 0.092297 dz2 : 0.010157 d : 0.120943 dxz : 0.031626 dyz : 0.013303 dx2y2 : 0.034216 dxy : 0.031640 f0 : 0.000733 f : 0.005178 f+1 : 0.000497 f-1 : 0.000248 f+2 : 0.000238 f-2 : 0.001062 f+3 : 0.001335 f-3 : 0.001065 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 N 7.3682 7.0000 -0.3682 3.0880 3.0880 0.0000 1 C 5.3928 6.0000 0.6072 4.0044 4.0044 0.0000 2 N 7.2929 7.0000 -0.2929 3.2814 3.2814 0.0000 3 C 5.5143 6.0000 0.4857 4.0211 4.0211 -0.0000 4 C 6.0555 6.0000 -0.0555 3.4550 3.4550 0.0000 5 C 5.6520 6.0000 0.3480 3.7597 3.7597 0.0000 6 N 7.1566 7.0000 -0.1566 3.3455 3.3455 0.0000 7 C 5.8524 6.0000 0.1476 3.9841 3.9841 -0.0000 8 N 7.4159 7.0000 -0.4159 2.9379 2.9379 0.0000 9 C 6.2235 6.0000 -0.2235 3.9660 3.9660 -0.0000 10 O 8.4736 8.0000 -0.4736 2.0667 2.0667 -0.0000 11 O 8.4797 8.0000 -0.4797 2.0629 2.0629 -0.0000 12 C 6.2145 6.0000 -0.2145 3.9200 3.9200 -0.0000 13 H 0.8993 1.0000 0.1007 1.0058 1.0058 -0.0000 14 H 0.8739 1.0000 0.1261 1.0249 1.0249 -0.0000 15 H 0.8712 1.0000 0.1288 1.0070 1.0070 0.0000 16 H 0.8884 1.0000 0.1116 1.0137 1.0137 0.0000 17 H 0.8748 1.0000 0.1252 0.9953 0.9953 -0.0000 18 H 0.8602 1.0000 0.1398 0.9938 0.9938 -0.0000 19 H 0.8586 1.0000 0.1414 0.9839 0.9839 -0.0000 20 H 0.7818 1.0000 0.2182 1.0373 1.0373 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0398 B( 0-N , 3-C ) : 1.0188 B( 0-N , 20-H ) : 0.9578 B( 1-C , 2-N ) : 1.0762 B( 1-C , 10-O ) : 1.8759 B( 2-N , 5-C ) : 1.0466 B( 2-N , 9-C ) : 1.0314 B( 3-C , 4-C ) : 1.1236 B( 3-C , 11-O ) : 1.8673 B( 4-C , 5-C ) : 1.2940 B( 4-C , 6-N ) : 0.9957 B( 5-C , 8-N ) : 1.3568 B( 6-N , 7-C ) : 1.3051 B( 6-N , 12-C ) : 0.9959 B( 7-C , 8-N ) : 1.4703 B( 7-C , 14-H ) : 0.9991 B( 9-C , 15-H ) : 0.9624 B( 9-C , 16-H ) : 0.9743 B( 9-C , 17-H ) : 0.9561 B( 12-C , 13-H ) : 0.9772 B( 12-C , 18-H ) : 0.9529 B( 12-C , 19-H ) : 0.9556 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 19 min 59 sec Total time .... 1199.897 sec Sum of individual times .... 1154.128 sec ( 96.2%) SCF preparation .... 0.395 sec ( 0.0%) Fock matrix formation .... 1132.007 sec ( 94.3%) Startup .... 0.152 sec ( 0.0% of F) Split-RI-J .... 771.736 sec ( 68.2% of F) XC integration .... 402.073 sec ( 35.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 28.940 sec ( 7.2% of XC) Density eval. .... 167.486 sec ( 41.7% of XC) XC-Functional eval. .... 2.772 sec ( 0.7% of XC) XC-Potential eval. .... 200.601 sec ( 49.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.130 sec ( 0.1%) Total Energy calculation .... 0.598 sec ( 0.0%) Population analysis .... 0.579 sec ( 0.0%) Orbital Transformation .... 1.941 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 8.922 sec ( 0.7%) SOSCF solution .... 8.556 sec ( 0.7%) Finished LeanSCF after 1200.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 495.0 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... YES GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 21 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.4321, -0.2409, 0.0471) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.9 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (468.2 sec) DFT XC-terms ... done (511.4 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 47 NV=1153 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.6 sec) Recalculating density on grid ... done ( 11.8 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done (109.7 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (1103.9 sec) Property integrals calculated in 1104.2 sec Maximum memory used throughout the entire PROPINT-calculation: 638.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -641.459263898482 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.432148 -0.240939 0.047097 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 63 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1200 Dimension of the CPSCF-problem ... 54191 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.7061e-01 ( 25.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.3609e-03 ( 23.5 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.9330e-05 ( 24.6 sec 3/ 3 done) CP-SCF equations solved in 73.8 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 334.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.432148 -0.240939 0.047097 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... YES ( 21 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -641.4592638984820496 Eh Basis : AO X Y Z Electronic contribution: 4.384907111 1.477656333 -0.574651226 Nuclear contribution : -6.097000010 -1.461061304 0.784850353 ----------------------------------------- Total Dipole Moment : -1.712092899 0.016595029 0.210199127 ----------------------------------------- Magnitude (a.u.) : 1.725027873 Magnitude (Debye) : 4.384672397 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.044628 0.025375 0.016279 Rotational constants in MHz : 1337.910847 760.709846 488.035252 Dipole components along the rotational axes: x,y,z [a.u.] : 1.441022 -0.948150 0.013690 x,y,z [Debye]: 3.662787 -2.410006 0.034798 Dipole moment calculation done in 0.3 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 48.4 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 330.659 -3.092 -2.808 -4.792 335.799 2.218 -4.593 1.744 303.996 Paramagnetic contribution to the shielding tensor (ppm): -275.951 -40.616 7.069 -50.214 -269.402 2.020 5.249 0.826 -200.039 Total shielding tensor (ppm): 54.708 -43.707 4.262 -55.006 66.397 4.238 0.656 2.570 103.958 Diagonalized sT*s matrix: sDSO 329.277 303.487 337.691 iso= 323.485 sPSO -318.368 -199.489 -227.535 iso= -248.464 --------------- --------------- --------------- Total 10.909 103.998 110.156 iso= 75.021 Orientation: X 0.7153859 0.1246304 0.6875247 Y 0.6981627 -0.0878728 -0.7105260 Z -0.0281384 0.9883044 -0.1498753 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.525 -2.893 -3.864 -1.606 257.242 2.406 -7.236 2.342 218.704 Paramagnetic contribution to the shielding tensor (ppm): -213.261 -40.560 3.442 -34.224 -296.067 -2.318 6.382 -0.939 -152.125 Total shielding tensor (ppm): 51.265 -43.453 -0.422 -35.830 -38.825 0.088 -0.854 1.404 66.578 Diagonalized sT*s matrix: sDSO 257.697 227.958 254.817 iso= 246.824 sPSO -302.664 -164.578 -194.211 iso= -220.484 --------------- --------------- --------------- Total -44.967 63.379 60.606 iso= 26.339 Orientation: X 0.5926179 -0.4700051 -0.6541401 Y 0.8051413 0.3219694 0.4980795 Z -0.0234868 -0.8218460 0.5692254 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 336.880 -0.650 -4.681 -2.764 332.131 2.427 -4.208 -1.920 293.909 Paramagnetic contribution to the shielding tensor (ppm): -222.893 38.750 9.989 31.473 -279.431 -10.030 10.430 -9.393 -137.477 Total shielding tensor (ppm): 113.987 38.101 5.307 28.709 52.700 -7.604 6.222 -11.314 156.431 Diagonalized sT*s matrix: sDSO 334.349 334.923 293.647 iso= 320.973 sPSO -297.261 -206.399 -136.141 iso= -213.267 --------------- --------------- --------------- Total 37.088 128.524 157.506 iso= 107.706 Orientation: X -0.4276240 0.8998911 0.0856367 Y 0.8982536 0.4336399 -0.0713932 Z 0.1013815 -0.0463940 0.9937653 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 255.481 1.696 -3.605 -0.274 265.110 1.869 -4.497 0.420 222.633 Paramagnetic contribution to the shielding tensor (ppm): -316.621 10.292 20.940 15.337 -213.150 -4.440 22.513 -0.807 -143.727 Total shielding tensor (ppm): -61.140 11.988 17.335 15.063 51.960 -2.571 18.015 -0.387 78.905 Diagonalized sT*s matrix: sDSO 265.036 255.994 222.193 iso= 247.741 sPSO -213.863 -318.509 -141.125 iso= -224.499 --------------- --------------- --------------- Total 51.173 -62.514 81.068 iso= 23.242 Orientation: X 0.0274310 0.9897914 0.1398592 Y -0.9995792 0.0258399 0.0131799 Z 0.0094314 -0.1401619 0.9900837 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.607 1.658 -2.722 3.988 263.496 0.700 -4.191 -0.328 244.255 Paramagnetic contribution to the shielding tensor (ppm): -241.055 -5.471 13.498 -2.693 -223.429 -4.484 12.868 -2.432 -117.092 Total shielding tensor (ppm): 29.552 -3.814 10.777 1.295 40.066 -3.784 8.678 -2.761 127.162 Diagonalized sT*s matrix: sDSO 271.244 263.273 243.840 iso= 259.452 sPSO -242.707 -223.276 -115.594 iso= -193.859 --------------- --------------- --------------- Total 28.537 39.997 128.246 iso= 65.593 Orientation: X -0.9950076 -0.0405792 0.0911763 Y -0.0441080 0.9983404 -0.0370262 Z 0.0895225 0.0408629 0.9951462 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.893 -0.592 -4.102 -3.554 257.947 1.719 -1.206 -0.370 236.533 Paramagnetic contribution to the shielding tensor (ppm): -294.555 25.323 19.132 -0.278 -253.007 -5.719 16.095 -2.717 -142.371 Total shielding tensor (ppm): -27.662 24.731 15.030 -3.832 4.941 -4.000 14.890 -3.086 94.162 Diagonalized sT*s matrix: sDSO 259.703 265.332 236.338 iso= 253.791 sPSO -258.654 -290.928 -140.351 iso= -229.978 --------------- --------------- --------------- Total 1.049 -25.595 95.987 iso= 23.813 Orientation: X -0.6458737 0.7537725 0.1211372 Y -0.7596362 -0.6503390 -0.0034780 Z 0.0761587 -0.0942665 0.9926297 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 329.426 -1.854 -2.657 3.746 335.703 1.598 -5.119 5.822 308.551 Paramagnetic contribution to the shielding tensor (ppm): -295.606 57.210 20.671 62.597 -309.898 -17.308 18.592 -17.545 -152.408 Total shielding tensor (ppm): 33.820 55.356 18.014 66.343 25.806 -15.710 13.473 -11.723 156.142 Diagonalized sT*s matrix: sDSO 333.149 332.743 307.788 iso= 324.560 sPSO -365.378 -243.129 -149.405 iso= -252.637 --------------- --------------- --------------- Total -32.230 89.614 158.383 iso= 71.923 Orientation: X -0.6106361 0.7880916 0.0776867 Y 0.7874868 0.6146510 -0.0454831 Z 0.0835951 -0.0334036 0.9959398 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.887 -0.536 -2.019 2.130 270.164 0.394 -0.407 0.694 248.079 Paramagnetic contribution to the shielding tensor (ppm): -278.879 -30.228 11.913 -18.257 -231.795 -2.355 12.773 -3.185 -158.463 Total shielding tensor (ppm): -16.992 -30.764 9.894 -16.127 38.369 -1.961 12.365 -2.491 89.616 Diagonalized sT*s matrix: sDSO 262.017 270.010 248.103 iso= 260.043 sPSO -281.309 -230.932 -156.896 iso= -223.046 --------------- --------------- --------------- Total -19.291 39.078 91.206 iso= 36.997 Orientation: X -0.9917419 -0.0138132 0.1275040 Y -0.0271656 0.9942495 -0.1035854 Z 0.1253399 0.1061937 0.9864141 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 349.207 -3.408 -2.003 -12.384 324.606 0.549 -3.032 -0.535 339.613 Paramagnetic contribution to the shielding tensor (ppm): -530.118 11.749 44.072 30.373 -375.571 -16.225 54.517 -17.022 -127.244 Total shielding tensor (ppm): -180.911 8.341 42.070 17.989 -50.964 -15.676 51.485 -17.557 212.368 Diagonalized sT*s matrix: sDSO 323.351 350.860 339.215 iso= 337.809 sPSO -373.548 -530.297 -129.088 iso= -344.311 --------------- --------------- --------------- Total -50.197 -179.436 210.126 iso= -6.502 Orientation: X 0.0950957 -0.9620263 0.2558557 Y 0.9941604 0.0786102 -0.0739297 Z 0.0510094 0.2613920 0.9638840 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 242.030 2.824 0.594 -2.515 261.161 1.270 -1.364 3.237 231.335 Paramagnetic contribution to the shielding tensor (ppm): -116.341 -5.791 1.438 -0.794 -86.281 0.718 4.052 -1.607 -85.582 Total shielding tensor (ppm): 125.689 -2.967 2.032 -3.308 174.880 1.988 2.687 1.630 145.753 Diagonalized sT*s matrix: sDSO 242.038 231.256 261.233 iso= 244.842 sPSO -116.845 -85.299 -86.060 iso= -96.068 --------------- --------------- --------------- Total 125.192 145.957 175.173 iso= 148.774 Orientation: X 0.9903841 0.1241653 -0.0610104 Y 0.0675469 -0.0491298 0.9965057 Z -0.1207340 0.9910445 0.0570443 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 420.082 -10.105 -3.654 -10.387 400.478 2.507 -5.990 4.607 378.112 Paramagnetic contribution to the shielding tensor (ppm): -579.663 28.132 55.185 71.734 -515.518 -24.217 26.477 -15.379 -89.338 Total shielding tensor (ppm): -159.581 18.026 51.531 61.347 -115.039 -21.710 20.487 -10.772 288.774 Diagonalized sT*s matrix: sDSO 396.204 423.420 379.047 iso= 399.557 sPSO -488.372 -598.601 -97.545 iso= -394.840 --------------- --------------- --------------- Total -92.168 -175.181 281.502 iso= 4.718 Orientation: X 0.4388464 -0.8961373 -0.0659685 Y 0.8984035 0.4389642 0.0134761 Z 0.0168814 -0.0651802 0.9977307 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 397.047 1.825 -0.912 2.385 424.636 1.669 -2.053 1.009 384.519 Paramagnetic contribution to the shielding tensor (ppm): -528.118 51.649 57.969 14.905 -733.425 -21.822 56.019 -24.969 -71.004 Total shielding tensor (ppm): -131.072 53.474 57.057 17.291 -308.789 -20.153 53.965 -23.960 313.515 Diagonalized sT*s matrix: sDSO 398.611 422.136 385.455 iso= 402.067 sPSO -528.845 -722.169 -81.534 iso= -444.182 --------------- --------------- --------------- Total -130.234 -300.033 303.921 iso= -42.115 Orientation: X -0.9801505 0.1781920 -0.0869053 Y -0.1659718 -0.9772677 -0.1319135 Z 0.1084357 0.1148712 -0.9874443 -------------- Nucleus 12C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.223 -9.029 -2.363 -7.206 251.582 2.999 -3.232 4.009 232.092 Paramagnetic contribution to the shielding tensor (ppm): -114.916 -13.634 0.031 -13.822 -86.619 0.816 1.861 3.490 -102.269 Total shielding tensor (ppm): 134.308 -22.663 -2.331 -21.028 164.963 3.815 -1.371 7.499 129.823 Diagonalized sT*s matrix: sDSO 242.973 231.566 258.359 iso= 244.299 sPSO -120.170 -102.325 -81.308 iso= -101.268 --------------- --------------- --------------- Total 122.803 129.240 177.051 iso= 143.031 Orientation: X 0.8705810 -0.1917778 -0.4531115 Y 0.4672464 0.0336760 0.8834856 Z -0.1541740 -0.9808604 0.1189252 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.124 -5.182 0.733 -2.220 22.885 0.295 1.942 -0.333 16.714 Paramagnetic contribution to the shielding tensor (ppm): -8.200 4.049 -0.192 -0.835 5.068 0.048 -1.051 0.641 6.400 Total shielding tensor (ppm): 31.924 -1.133 0.541 -3.055 27.953 0.343 0.891 0.308 23.114 Diagonalized sT*s matrix: sDSO 16.681 22.703 40.339 iso= 26.574 sPSO 6.321 4.434 -7.487 iso= 1.089 --------------- --------------- --------------- Total 23.002 27.137 32.851 iso= 27.664 Orientation: X -0.0995859 0.3646547 -0.9258021 Y -0.1103954 0.9206341 0.3744941 Z 0.9888860 0.1394986 -0.0514260 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.778 2.341 -3.148 4.611 26.250 -1.047 -2.506 -0.387 19.805 Paramagnetic contribution to the shielding tensor (ppm): -18.411 -1.047 2.690 -4.323 0.125 1.346 2.203 0.663 0.499 Total shielding tensor (ppm): 25.367 1.294 -0.458 0.288 26.374 0.300 -0.303 0.276 20.305 Diagonalized sT*s matrix: sDSO 19.568 37.296 32.969 iso= 29.944 sPSO 0.688 -12.315 -6.160 iso= -5.929 --------------- --------------- --------------- Total 20.256 24.981 26.809 iso= 24.015 Orientation: X 0.0852017 -0.8784569 -0.4701639 Y -0.0567377 0.4668365 -0.8825217 Z 0.9947470 0.1018683 -0.0100664 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.663 -5.620 -6.291 -3.455 29.616 5.133 -7.153 6.191 26.004 Paramagnetic contribution to the shielding tensor (ppm): -0.724 4.962 3.642 1.408 -0.571 -2.283 3.216 -2.989 0.496 Total shielding tensor (ppm): 26.939 -0.659 -2.649 -2.047 29.044 2.850 -3.937 3.202 26.500 Diagonalized sT*s matrix: sDSO 19.849 24.486 38.947 iso= 27.761 sPSO 3.216 2.233 -6.248 iso= -0.266 --------------- --------------- --------------- Total 23.065 26.719 32.700 iso= 27.494 Orientation: X -0.5616773 0.6602406 -0.4985991 Y 0.2571018 0.7120917 0.6533177 Z -0.7863951 -0.2387630 0.5697148 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.433 7.590 2.321 4.146 33.693 2.852 1.507 3.655 22.316 Paramagnetic contribution to the shielding tensor (ppm): -3.099 -6.421 -1.466 -1.702 -3.871 -1.274 -0.034 -1.311 -0.198 Total shielding tensor (ppm): 29.334 1.169 0.854 2.444 29.823 1.578 1.473 2.344 22.117 Diagonalized sT*s matrix: sDSO 21.460 27.234 39.748 iso= 29.481 sPSO 0.119 0.546 -7.833 iso= -2.389 --------------- --------------- --------------- Total 21.579 27.780 31.915 iso= 27.091 Orientation: X -0.0932688 -0.7683155 -0.6332395 Y -0.2022923 0.6373693 -0.7435309 Z 0.9748737 0.0587512 -0.2148710 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.905 -4.303 3.351 -3.134 31.123 -7.530 5.005 -10.283 28.629 Paramagnetic contribution to the shielding tensor (ppm): 3.206 2.905 -1.855 1.386 -0.589 3.336 -2.806 5.438 0.904 Total shielding tensor (ppm): 25.111 -1.398 1.496 -1.749 30.534 -4.194 2.199 -4.845 29.533 Diagonalized sT*s matrix: sDSO 19.969 21.212 40.476 iso= 27.219 sPSO 4.470 4.371 -5.320 iso= 1.174 --------------- --------------- --------------- Total 24.439 25.583 35.156 iso= 28.393 Orientation: X 0.9292724 0.2816225 0.2390432 Y -0.0238421 0.6914978 -0.7219850 Z -0.3686251 0.6652214 0.6493043 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.775 1.944 -1.968 -2.566 35.280 -6.232 0.372 -6.872 27.614 Paramagnetic contribution to the shielding tensor (ppm): 0.776 -3.055 1.023 3.074 -4.973 2.855 -1.761 3.069 -4.423 Total shielding tensor (ppm): 26.551 -1.111 -0.944 0.508 30.307 -3.376 -1.389 -3.803 23.191 Diagonalized sT*s matrix: sDSO 23.846 26.054 38.769 iso= 29.556 sPSO -2.429 0.770 -6.961 iso= -2.873 --------------- --------------- --------------- Total 21.418 26.824 31.808 iso= 26.683 Orientation: X 0.2274822 0.9726210 0.0475419 Y 0.3641616 -0.1302487 0.9221831 Z 0.9031269 -0.1924673 -0.3838205 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 22.234 -1.045 -0.532 -3.733 28.301 7.929 -5.659 9.451 33.879 Paramagnetic contribution to the shielding tensor (ppm): 3.210 -0.326 -0.426 2.866 0.223 -3.660 4.870 -4.253 -5.339 Total shielding tensor (ppm): 25.444 -1.371 -0.958 -0.866 28.524 4.269 -0.789 5.198 28.540 Diagonalized sT*s matrix: sDSO 22.455 21.451 40.507 iso= 28.138 sPSO 1.323 3.768 -6.996 iso= -0.635 --------------- --------------- --------------- Total 23.778 25.219 33.511 iso= 27.503 Orientation: X 0.1201919 0.9784226 -0.1680567 Y 0.7088855 0.0339269 0.7045072 Z -0.6950074 0.2038091 0.6895118 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.191 6.853 -1.136 7.284 33.348 -0.235 -1.779 -0.190 25.042 Paramagnetic contribution to the shielding tensor (ppm): -13.692 -5.802 0.494 -7.080 -8.098 0.401 1.079 0.093 -4.439 Total shielding tensor (ppm): 26.499 1.051 -0.641 0.204 25.249 0.165 -0.701 -0.097 20.603 Diagonalized sT*s matrix: sDSO 24.885 29.444 44.252 iso= 32.860 sPSO -4.359 -4.437 -17.433 iso= -8.743 --------------- --------------- --------------- Total 20.525 25.007 26.819 iso= 24.117 Orientation: X 0.1136630 -0.3704221 -0.9218829 Y -0.0241547 0.9265917 -0.3752923 Z 0.9932257 0.0649247 0.0963717 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 75.021 52.702 1 C 26.339 51.400 2 N 107.706 74.700 3 C 23.242 86.738 4 C 65.593 93.979 5 C 23.813 108.260 6 N 71.923 129.691 7 C 36.997 81.313 8 N -6.502 324.943 9 C 148.774 39.598 10 O 4.718 415.176 11 O -42.115 519.054 12 C 143.031 51.029 13 H 27.664 7.782 14 H 24.015 4.190 15 H 27.494 7.808 16 H 27.091 7.236 17 H 28.393 10.145 18 H 26.683 7.687 19 H 27.503 9.012 20 H 24.117 4.052 NMR shielding tensor and spin rotation calculation done in 48.4 sec Maximum memory used throughout the entire PROP-calculation: 288.7 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 2460.293 sec (= 41.005 min) Startup calculation ... 15.518 sec (= 0.259 min) 0.6 % SCF iterations ... 1211.290 sec (= 20.188 min) 49.2 % Property integrals ... 1105.785 sec (= 18.430 min) 44.9 % SCF Response ... 78.337 sec (= 1.306 min) 3.2 % Property calculations ... 49.362 sec (= 0.823 min) 2.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 41 minutes 0 seconds 955 msec